#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/58/2235873.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2235873_Fobs loop_ _publ_author_name 'Yu, Hong' 'Jin, Yue-Bao' 'Chang, Yong-Kang' 'Lei, Ke-Wei' _publ_section_title ; 2-[(E)-(4-Fluorobenzyl)iminomethyl]-6-methoxyphenol ; _journal_coeditor_code IS5154 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2401 _journal_volume 68 _journal_year 2012 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 118.477 _cell_angle_gamma 90.000 _cell_length_a 20.5577 _cell_length_b 5.5281 _cell_length_c 13.1315 _exptl_crystal_F_000 682.00 _reflns_d_resolution_high 0.7354 _[local]_cod_data_source_file is5154Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' tref in C2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 149.28 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 4 0 0 174.24 163.35 2.89 o 6 0 0 1.38 20.55 1.28 o 8 0 0 87.20 84.94 2.40 o 10 0 0 144.69 166.51 4.90 o 12 0 0 286.48 287.70 5.94 o 14 0 0 1823.32 1861.08 25.31 o 16 0 0 201.22 176.12 6.71 o 18 0 0 29.31 27.05 1.50 o 20 0 0 3.35 3.78 0.62 o 22 0 0 3.84 2.72 0.59 o 1 1 0 565.02 581.82 4.05 o 3 1 0 10929.72 10451.79 56.94 o 5 1 0 2474.79 2526.95 15.85 o 7 1 0 471.12 445.69 5.97 o 9 1 0 1080.10 1161.43 10.97 o 11 1 0 30.60 29.85 1.00 o 13 1 0 74.98 76.84 1.40 o 15 1 0 32.26 27.38 1.05 o 17 1 0 102.83 95.55 2.00 o 19 1 0 0.37 0.35 0.23 o 21 1 0 1.04 0.79 0.33 o 23 1 0 1.71 0.96 0.45 o 0 2 0 1234.84 1175.20 15.13 o 2 2 0 1264.24 1261.43 9.35 o 4 2 0 329.61 289.28 3.20 o 6 2 0 526.11 544.90 4.16 o 8 2 0 713.74 781.59 6.15 o 10 2 0 80.61 89.04 1.72 o 12 2 0 3.31 2.32 0.28 o 14 2 0 130.76 129.24 2.10 o 16 2 0 30.90 29.42 1.57 o 18 2 0 5.88 4.77 0.53 o 20 2 0 3.62 3.76 0.53 o 22 2 0 1.59 1.51 0.58 o 1 3 0 772.79 747.11 7.80 o 3 3 0 204.56 202.87 2.17 o 5 3 0 6.26 7.66 0.28 o 7 3 0 29.02 24.47 0.94 o 9 3 0 330.55 385.87 5.57 o 11 3 0 335.49 322.39 6.03 o 13 3 0 86.35 86.14 2.16 o 15 3 0 8.33 22.55 1.16 o 17 3 0 8.52 8.14 0.73 o 19 3 0 0.32 0.38 0.34 o 21 3 0 1.20 3.16 0.55 o 0 4 0 161.88 174.22 5.36 o 2 4 0 17.83 20.35 0.75 o 4 4 0 143.68 141.84 2.06 o 6 4 0 286.67 282.35 4.05 o 8 4 0 27.40 29.09 1.33 o 10 4 0 157.96 154.01 3.57 o 12 4 0 3.36 20.08 2.34 o 14 4 0 8.78 7.59 0.81 o 16 4 0 1.95 1.21 0.57 o 18 4 0 2.85 2.10 0.55 o 20 4 0 7.58 13.21 2.34 o 1 5 0 6.86 7.30 0.58 o 3 5 0 42.94 42.48 1.36 o 5 5 0 159.96 167.69 3.35 o 7 5 0 2.07 1.61 0.65 o 9 5 0 18.83 18.81 1.30 o 11 5 0 1.45 1.02 0.42 o 13 5 0 2.64 3.22 0.65 o 15 5 0 4.03 4.34 0.80 o 0 6 0 64.48 75.00 4.47 o 2 6 0 2.92 2.49 0.43 o 4 6 0 1.49 0.76 0.40 o 6 6 0 13.18 19.49 1.53 o 8 6 0 1.01 0.51 0.44 o 10 6 0 3.19 2.25 1.13 o 12 6 0 1.31 0.85 0.64 o 1 7 0 0.75 1.07 0.85 o -22 0 1 2.23 0.64 0.45 o -20 0 1 0.10 0.21 0.53 o -18 0 1 7.08 6.91 1.02 o -16 0 1 217.52 211.78 7.78 o -14 0 1 1.41 1.64 0.51 o -12 0 1 421.51 411.01 12.36 o -10 0 1 3.27 2.98 0.45 o -8 0 1 10.95 15.24 0.90 o -6 0 1 815.74 832.95 13.96 o -4 0 1 7279.58 7205.06 71.29 o 2 0 1 2768.66 2595.96 27.02 o 4 0 1 1142.35 1116.23 11.48 o 6 0 1 24.73 28.19 1.12 o 8 0 1 1148.04 1143.84 21.10 o 10 0 1 1118.22 1128.60 13.99 o 12 0 1 71.94 68.60 2.00 o 14 0 1 89.86 93.63 2.59 o 16 0 1 0.47 0.20 0.33 o 18 0 1 0.65 0.49 0.49 o 20 0 1 1.79 2.12 0.46 o 22 0 1 5.31 5.51 1.81 o -23 1 1 1.41 1.23 0.40 o -21 1 1 1.20 1.08 0.58 o -19 1 1 49.04 49.06 1.50 o -17 1 1 260.36 257.31 4.25 o -15 1 1 6.73 5.69 0.70 o -13 1 1 83.37 82.60 1.88 o -11 1 1 129.24 124.27 1.97 o -9 1 1 737.45 766.56 6.53 o -7 1 1 1102.90 1110.85 10.00 o -5 1 1 12142.35 11842.00 75.50 o -3 1 1 11205.68 10544.16 68.06 o -1 1 1 2767.80 2737.14 13.21 o 1 1 1 1435.06 1352.83 10.59 o 3 1 1 2344.44 2366.23 21.59 o 5 1 1 25.44 22.95 0.68 o 7 1 1 1170.13 1326.39 12.04 o 9 1 1 909.45 963.98 9.60 o 11 1 1 247.00 266.27 3.81 o 13 1 1 418.88 417.72 5.68 o 15 1 1 70.29 69.38 1.59 o 17 1 1 10.37 11.67 0.69 o 19 1 1 2.90 2.62 0.44 o 21 1 1 0.73 0.43 0.38 o 23 1 1 8.15 8.74 1.49 o -22 2 1 6.19 7.36 0.84 o -20 2 1 0.17 0.41 0.31 o -18 2 1 56.79 58.53 1.99 o -16 2 1 142.69 141.23 2.45 o -14 2 1 102.19 99.82 2.07 o -12 2 1 23.26 23.85 0.87 o -10 2 1 246.81 251.15 8.57 o -8 2 1 2018.61 1997.87 17.26 o -6 2 1 787.16 730.10 6.66 o -4 2 1 619.00 599.33 4.14 o -2 2 1 314.66 307.01 2.51 o 0 2 1 1790.53 1765.44 11.47 o 2 2 1 360.15 333.23 3.31 o 4 2 1 66.55 53.98 0.68 o 6 2 1 1041.65 1036.73 8.41 o 8 2 1 232.60 261.24 2.65 o 10 2 1 77.20 71.29 1.64 o 12 2 1 31.73 33.43 0.90 o 14 2 1 68.17 60.35 1.33 o 16 2 1 35.99 32.47 1.43 o 18 2 1 2.70 1.30 0.41 o 20 2 1 14.67 14.00 1.03 o -21 3 1 5.21 4.81 0.58 o -19 3 1 1.00 1.72 0.39 o -17 3 1 27.34 26.20 1.50 o -15 3 1 34.53 31.26 1.50 o -13 3 1 336.96 324.23 6.86 o -11 3 1 88.23 91.42 2.37 o -9 3 1 8.51 8.78 0.65 o -7 3 1 180.45 193.88 2.49 o -5 3 1 120.99 131.23 1.39 o -3 3 1 627.88 672.48 5.27 o -1 3 1 201.92 216.04 2.14 o 1 3 1 597.82 585.95 9.29 o 3 3 1 35.55 32.37 0.79 o 5 3 1 244.96 258.51 3.20 o 7 3 1 326.84 311.54 4.41 o 9 3 1 349.50 348.64 4.65 o 11 3 1 44.64 40.27 1.23 o 13 3 1 118.54 114.41 2.27 o 15 3 1 16.46 18.79 1.06 o 17 3 1 0.14 -0.28 0.28 o 19 3 1 0.37 0.12 0.26 o 21 3 1 7.34 9.68 1.39 o -20 4 1 2.20 0.85 0.85 o -18 4 1 1.13 0.94 0.85 o -16 4 1 15.76 14.40 1.81 o -14 4 1 12.65 13.49 1.27 o -12 4 1 3.14 2.60 0.46 o -10 4 1 319.08 335.85 8.98 o -8 4 1 494.23 502.35 7.16 o -6 4 1 19.09 17.58 0.51 o -4 4 1 76.77 77.79 1.05 o -2 4 1 22.30 21.53 0.79 o 0 4 1 37.32 38.01 1.12 o 2 4 1 126.37 126.66 1.63 o 4 4 1 233.72 242.54 2.67 o 6 4 1 543.40 543.45 5.37 o 8 4 1 102.93 93.29 2.01 o 10 4 1 28.82 26.57 1.10 o 12 4 1 8.17 6.89 0.75 o 14 4 1 4.97 5.70 0.68 o 16 4 1 9.21 11.65 1.06 o 18 4 1 29.03 33.03 2.30 o -15 5 1 1.96 1.39 0.60 o -13 5 1 2.31 1.39 0.60 o -11 5 1 8.79 5.58 0.96 o -9 5 1 63.21 71.16 3.33 o -7 5 1 161.58 166.17 4.04 o -5 5 1 9.51 8.39 0.82 o -3 5 1 14.98 13.26 0.89 o -1 5 1 24.10 25.19 1.07 o 1 5 1 73.18 70.75 1.87 o 3 5 1 65.20 69.17 1.75 o 5 5 1 17.19 20.07 1.14 o 7 5 1 169.66 171.12 3.51 o 9 5 1 23.56 23.79 1.45 o 11 5 1 1.30 1.95 0.59 o 13 5 1 5.06 6.57 0.95 o 15 5 1 3.00 3.62 0.72 o -12 6 1 1.46 1.28 0.60 o -10 6 1 0.19 -0.06 0.49 o -8 6 1 8.16 8.61 0.97 o -6 6 1 11.24 14.35 1.87 o -4 6 1 0.73 0.43 0.60 o -2 6 1 8.77 8.89 0.97 o 0 6 1 17.18 20.14 1.66 o 2 6 1 15.09 13.64 1.01 o 4 6 1 0.44 0.42 0.46 o 6 6 1 6.65 6.02 0.70 o 8 6 1 0.88 0.43 0.31 o 10 6 1 2.15 1.73 0.47 o 12 6 1 1.54 1.49 0.85 o 1 7 1 0.96 2.13 1.07 o 3 7 1 4.20 4.47 1.49 o -24 0 2 1.99 0.64 0.64 o -22 0 2 22.27 24.08 3.20 o -20 0 2 2.23 1.28 0.85 o -18 0 2 77.00 72.14 5.43 o -16 0 2 2.58 3.18 0.67 o -14 0 2 309.53 309.06 6.39 o -12 0 2 386.96 403.87 7.21 o -10 0 2 171.64 146.08 3.43 o -8 0 2 132.75 145.39 2.83 o -6 0 2 4216.54 4269.05 62.01 o -4 0 2 6397.32 6152.86 118.90 o -2 0 2 860.49 883.81 10.62 o 0 0 2 5744.53 5402.56 52.35 o 2 0 2 1993.02 2003.49 22.83 o 4 0 2 0.14 0.32 0.15 o 6 0 2 382.81 411.58 6.61 o 8 0 2 114.66 122.26 3.02 o 10 0 2 2.51 2.69 0.40 o 12 0 2 1.77 6.05 0.65 o 14 0 2 35.35 40.39 1.68 o 16 0 2 12.93 8.92 0.82 o 18 0 2 1.04 0.70 0.33 o 20 0 2 0.21 0.75 0.53 o -25 1 2 2.17 1.70 0.85 o -23 1 2 19.64 22.78 1.71 o -21 1 2 28.82 32.37 2.31 o -19 1 2 39.80 39.38 1.55 o -17 1 2 122.39 118.13 2.62 o -15 1 2 131.67 129.69 2.59 o -13 1 2 5.39 8.79 0.68 o -11 1 2 17.96 25.98 0.90 o -9 1 2 2066.72 2178.60 24.44 o -7 1 2 5819.60 5645.00 42.90 o -5 1 2 7554.30 7534.04 46.20 o -3 1 2 8273.42 7752.01 66.65 o -1 1 2 4904.36 4829.44 33.39 o 1 1 2 150.56 161.38 1.26 o 3 1 2 220.32 203.57 1.52 o 5 1 2 2040.36 2074.35 16.87 o 7 1 2 1321.26 1397.36 14.64 o 9 1 2 249.38 253.26 3.13 o 11 1 2 70.94 74.39 1.61 o 13 1 2 93.22 90.02 1.89 o 15 1 2 42.85 40.87 1.23 o 17 1 2 1.79 1.77 0.34 o 19 1 2 3.66 2.56 1.08 o 21 1 2 8.43 7.20 0.84 o -24 2 2 4.50 4.26 1.28 o -22 2 2 19.13 20.14 1.73 o -20 2 2 13.42 11.79 0.92 o -18 2 2 37.37 35.80 1.48 o -16 2 2 414.65 417.52 5.74 o -14 2 2 21.28 21.81 1.22 o -12 2 2 112.09 104.25 2.56 o -10 2 2 2113.72 2034.21 20.56 o -8 2 2 1842.26 1824.03 14.90 o -6 2 2 692.14 701.61 5.74 o -4 2 2 834.81 856.67 6.22 o -2 2 2 1737.64 1747.67 13.32 o 0 2 2 1159.24 1148.56 8.86 o 2 2 2 425.53 429.60 2.95 o 4 2 2 2770.24 2908.81 19.62 o 6 2 2 18.09 20.46 0.50 o 8 2 2 22.21 22.69 0.66 o 10 2 2 1.24 2.32 0.29 o 12 2 2 54.26 56.80 1.17 o 14 2 2 24.15 27.15 0.83 o 16 2 2 7.31 5.00 0.55 o 18 2 2 0.46 1.08 0.34 o 20 2 2 8.62 7.65 0.84 o -23 3 2 1.36 1.70 1.07 o -21 3 2 2.22 2.57 0.49 o -19 3 2 6.68 5.66 0.77 o -17 3 2 18.09 15.52 1.13 o -15 3 2 92.71 92.68 2.66 o -13 3 2 407.83 400.35 7.49 o -11 3 2 343.19 314.36 7.30 o -9 3 2 171.34 172.16 3.16 o -7 3 2 3.51 2.17 0.23 o -5 3 2 22.29 21.98 0.41 o -3 3 2 370.70 347.06 3.23 o -1 3 2 652.81 685.82 5.27 o 1 3 2 77.14 72.52 1.03 o 3 3 2 74.26 67.02 0.82 o 5 3 2 258.95 253.26 2.87 o 7 3 2 66.15 63.83 1.18 o 9 3 2 146.00 141.15 2.30 o 11 3 2 58.69 60.06 1.54 o 13 3 2 1.27 1.84 0.32 o 15 3 2 18.90 16.30 0.97 o 17 3 2 3.08 2.67 0.43 o 19 3 2 0.30 -0.13 0.43 o -20 4 2 0.10 1.07 0.75 o -18 4 2 4.61 3.47 0.67 o -16 4 2 12.09 7.45 1.07 o -14 4 2 9.33 5.34 0.75 o -12 4 2 15.95 16.47 1.27 o -10 4 2 135.06 128.43 3.12 o -8 4 2 59.10 57.85 1.88 o -6 4 2 81.01 82.70 1.89 o -4 4 2 65.35 61.11 1.01 o -2 4 2 6.46 5.86 0.35 o 0 4 2 115.94 106.64 1.99 o 2 4 2 114.49 113.35 1.47 o 4 4 2 122.58 119.54 2.38 o 6 4 2 293.33 288.21 3.37 o 8 4 2 44.66 39.12 1.46 o 10 4 2 8.03 6.08 0.63 o 12 4 2 13.79 13.22 0.92 o 14 4 2 22.19 17.90 1.10 o 16 4 2 3.03 2.46 0.56 o 18 4 2 2.74 3.62 1.07 o -17 5 2 1.08 1.70 0.85 o 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545.27 13.21 o -10 0 3 209.41 189.43 6.18 o -8 0 3 1754.66 1703.42 21.25 o -6 0 3 0.19 11.15 1.39 o -4 0 3 22285.61 21198.16 234.97 o -2 0 3 4486.91 4358.59 35.37 o 0 0 3 33.94 36.97 1.26 o 2 0 3 938.42 873.58 12.64 o 4 0 3 130.16 120.60 3.20 o 6 0 3 1172.07 1247.80 21.95 o 8 0 3 783.61 854.45 16.19 o 10 0 3 415.19 420.84 7.10 o 12 0 3 823.42 776.05 16.51 o 14 0 3 0.32 -0.30 0.35 o 16 0 3 21.22 21.87 1.53 o 18 0 3 10.20 11.41 1.18 o 20 0 3 45.64 48.24 2.51 o -23 1 3 11.22 10.63 1.18 o -21 1 3 70.62 68.43 2.86 o -19 1 3 155.20 154.16 3.17 o -17 1 3 57.16 53.69 1.67 o -15 1 3 59.48 61.60 1.66 o -13 1 3 66.67 57.33 1.48 o -11 1 3 25.97 33.83 0.79 o -9 1 3 579.84 579.75 5.14 o -7 1 3 250.73 253.52 4.10 o -5 1 3 549.80 543.80 4.59 o -3 1 3 11175.93 10636.63 77.74 o -1 1 3 11540.80 11093.56 63.12 o 1 1 3 578.57 525.67 2.60 o 3 1 3 628.89 679.27 4.65 o 5 1 3 2178.88 2449.32 20.71 o 7 1 3 47.14 48.74 1.33 o 9 1 3 231.02 229.91 7.18 o 11 1 3 116.11 114.56 2.45 o 13 1 3 333.91 331.07 5.11 o 15 1 3 79.34 73.67 1.97 o 17 1 3 26.21 22.94 1.10 o 19 1 3 17.68 18.27 1.38 o 21 1 3 3.98 3.67 0.75 o -24 2 3 0.48 1.49 1.07 o -22 2 3 8.48 8.34 1.00 o -20 2 3 52.34 52.11 2.84 o -18 2 3 145.38 146.14 5.07 o -16 2 3 132.73 139.41 3.35 o -14 2 3 95.85 103.71 2.66 o -12 2 3 1147.07 1133.28 16.27 o -10 2 3 808.13 816.92 9.27 o -8 2 3 164.46 138.44 2.99 o -6 2 3 1298.25 1404.30 10.03 o -4 2 3 450.96 456.22 4.49 o -2 2 3 11.89 9.34 0.28 o 0 2 3 1280.01 1232.45 6.65 o 2 2 3 1475.02 1624.99 9.48 o 4 2 3 431.77 442.99 3.45 o 6 2 3 168.17 174.06 1.87 o 8 2 3 387.52 413.58 5.66 o 10 2 3 95.81 93.00 1.73 o 12 2 3 9.37 7.01 0.46 o 14 2 3 28.14 29.47 1.38 o 16 2 3 14.38 14.02 0.97 o 18 2 3 8.79 10.46 0.99 o 20 2 3 14.91 17.69 2.34 o -23 3 3 3.98 5.20 1.12 o -21 3 3 0.64 5.82 0.81 o -19 3 3 0.92 0.88 0.52 o -17 3 3 39.10 31.46 1.57 o -15 3 3 277.55 340.85 7.23 o -13 3 3 127.13 116.06 2.81 o -11 3 3 121.37 123.61 3.52 o -9 3 3 311.72 362.00 14.97 o -7 3 3 176.12 177.34 1.94 o -5 3 3 120.57 139.03 1.55 o 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